2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid

C18H14IN3O4 — CID 135699752

IUPAC2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H14IN3O4/c1-10-15(9-20-12-4-7-14(18(25)26)16(23)8-12)17(24)22(21-10)13-5-2-11(19)3-6-13/h2-9,21,23H,1H3,(H,25,26)/b20-9+
InChIKeyHBAQDQARLDZLHL-AWQFTUOYSA-N
MW463.23 g/mol
LogP3.23
Rot. Bonds4

About 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid

2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 135699752) has the molecular formula C18H14IN3O4 and a molecular weight of 463.23 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID135699752
Molecular FormulaC18H14IN3O4
Molecular Weight463.23 g/mol
Exact Mass463.00
IUPAC Name2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H14IN3O4/c1-10-15(9-20-12-4-7-14(18(25)26)16(23)8-12)17(24)22(21-10)13-5-2-11(19)3-6-13/h2-9,21,23H,1H3,(H,25,26)/b20-9+
InChIKeyHBAQDQARLDZLHL-AWQFTUOYSA-N
XLogP3.23
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.23
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one
CID 136688449
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-(dibenzofuran-3-yliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3267631
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid
CID 137075095
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid (CID 135699752) is 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid is Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is HBAQDQARLDZLHL-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14IN3O4/c1-10-15(9-20-12-4-7-14(18(25)26)16(23)8-12)17(24)22(21-10)13-5-2-11(19)3-6-13/h2-9,21,23H,1H3,(H,25,26)/b20-9+.
What are the key properties of 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 463.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 135699752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).